Summary

IMPPAT Phytochemical identifier: IMPHY000722

Phytochemical name: (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

Synonymous chemical names:
34-di-o-galloylquinic acid

External chemical identifiers:
CID:460895, ZINC:ZINC000014684800, MolPort-005-945-716

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Chemical structure information

SMILES:
O[C@@H]1C[C@](O)(C[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O

InChI:
InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1

InChIKey:
SKUCQDOSGKINGP-YQMRLJPGSA-N

DeepSMILES:
O[C@@H]C[C@]O)C[C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))C=O)O

Functional groups:
CC(=O)O, CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCC1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1CC(C)C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins, Simple phenolic acids

NP-Likeness score: 1.579

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Chemical structure download